5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one

C39H39Cl2FN6O4 — CID 174186619

IUPAC5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one
SMILESCOc1cc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNCC4CCC(=O)N4)C5=O)c3Cl)c2Cl)cc(F)c1CNCC1CCC(=O)N1
InChIInChI=1S/C39H39Cl2FN6O4/c1-52-33-17-23(16-32(42)31(33)20-44-19-26-7-10-35(50)47-26)27-3-2-4-29(36(27)40)30-11-12-45-38(37(30)41)22-5-8-28-24(15-22)21-48(39(28)51)14-13-43-18-25-6-9-34(49)46-25/h2-5,8,11-12,15-17,25-26,43-44H,6-7,9-10,13-14,18-21H2,1H3,(H,46,49)(H,47,50)
InChIKeyCVQHMVLUSKAQDW-UHFFFAOYSA-N
MW745.68 g/mol
LogP5.73
Rot. Bonds13

About 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one

5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one (PubChem CID 174186619) has the molecular formula C39H39Cl2FN6O4 and a molecular weight of 745.68 g/mol. Its IUPAC name is 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one
PubChem CID174186619
Molecular FormulaC39H39Cl2FN6O4
Molecular Weight745.68 g/mol
Exact Mass744.24
IUPAC Name5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one
SMILESCOc1cc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNCC4CCC(=O)N4)C5=O)c3Cl)c2Cl)cc(F)c1CNCC1CCC(=O)N1
InChIInChI=1S/C39H39Cl2FN6O4/c1-52-33-17-23(16-32(42)31(33)20-44-19-26-7-10-35(50)47-26)27-3-2-4-29(36(27)40)30-11-12-45-38(37(30)41)22-5-8-28-24(15-22)21-48(39(28)51)14-13-43-18-25-6-9-34(49)46-25/h2-5,8,11-12,15-17,25-26,43-44H,6-7,9-10,13-14,18-21H2,1H3,(H,46,49)(H,47,50)
InChIKeyCVQHMVLUSKAQDW-UHFFFAOYSA-N
XLogP5.73
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.68
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one (CID 174186619) is 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one is COc1cc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNCC4CCC(=O)N4)C5=O)c3Cl)c2Cl)cc(F)c1CNCC1CCC(=O)N1.
What is the InChIKey of 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one?
The InChIKey is CVQHMVLUSKAQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2FN6O4/c1-52-33-17-23(16-32(42)31(33)20-44-19-26-7-10-35(50)47-26)27-3-2-4-29(36(27)40)30-11-12-45-38(37(30)41)22-5-8-28-24(15-22)21-48(39(28)51)14-13-43-18-25-6-9-34(49)46-25/h2-5,8,11-12,15-17,25-26,43-44H,6-7,9-10,13-14,18-21H2,1H3,(H,46,49)(H,47,50).
What are the key properties of 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one?
5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one has a molecular weight of 745.68 g/mol, XLogP of 5.73, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 174186619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).